2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine

C16H22N4S — CID 110032778

IUPAC2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine
SMILESCC(CN/C(=N/Cc1ccccc1)N(C)C)c1nccs1
InChIInChI=1S/C16H22N4S/c1-13(15-17-9-10-21-15)11-18-16(20(2)3)19-12-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H,18,19)
InChIKeyZYYNMXXCVGFCDE-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.95
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine

2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 110032778) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine
PubChem CID110032778
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine
SMILESCC(CN/C(=N/Cc1ccccc1)N(C)C)c1nccs1
InChIInChI=1S/C16H22N4S/c1-13(15-17-9-10-21-15)11-18-16(20(2)3)19-12-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H,18,19)
InChIKeyZYYNMXXCVGFCDE-UHFFFAOYSA-N
XLogP2.95
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
5-phenyl-4-[2-(1,3-thiazol-2-yl)propylcarbamoylamino]pentanoic acid
CID 122009852
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742
2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]propanamide
CID 104578837
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-hydroxy-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 113428975
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-(2-hydroxyphenyl)-N-[2-(1,3-thiazol-2-yl)propyl]acetamide
CID 104583126
2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
CID 111067522
2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111804575

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine (CID 110032778) is 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine is CC(CN/C(=N/Cc1ccccc1)N(C)C)c1nccs1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is ZYYNMXXCVGFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-13(15-17-9-10-21-15)11-18-16(20(2)3)19-12-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H,18,19).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine?
2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 302.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 110032778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).